tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C32H40N4O5 — CID 22883358

About tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 22883358) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 22883358
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2N)cc1
• InChI: InChI=1S/C32H40N4O5/c1-31(2,3)41-30(39)36-32(4,5)29(38)35-27(21-40-20-23-11-7-6-8-12-23)28(37)34-19-22-15-17-24(18-16-22)25-13-9-10-14-26(25)33/h6-18,27H,19-21,33H2,1-5H3,(H,34,37)(H,35,38)(H,36,39)/t27-/m1/s1
• InChIKey: AGTSAVNNOIYGML-HHHXNRCGSA-N
• XLogP: 4.56
• TPSA: 131.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 22883358) is tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2N)cc1.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is AGTSAVNNOIYGML-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-31(2,3)41-30(39)36-32(4,5)29(38)35-27(21-40-20-23-11-7-6-8-12-23)28(37)34-19-22-15-17-24(18-16-22)25-13-9-10-14-26(25)33/h6-18,27H,19-21,33H2,1-5H3,(H,34,37)(H,35,38)(H,36,39)/t27-/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 560.70 g/mol, XLogP of 4.56, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22883358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).